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Results: 1-13 |
Results: 13
Excitation energies and molecular quantum defect orbital transition intensities for Rydberg states of ArH
Authors: Martin, I Lavin, C Perez-Delgado, Y Pitarch-Ruiz, J Sanchez-Marin, J
Citation: I. Martin et al., Excitation energies and molecular quantum defect orbital transition intensities for Rydberg states of ArH, J PHYS CH A, 105(42), 2001, pp. 9637-9642
New dimension indices for the characterization of the solvent-accessible surface
Authors: Torrens, F Sanchez-Marin, J Nebot-Gil, I
Citation: F. Torrens et al., New dimension indices for the characterization of the solvent-accessible surface, J COMPUT CH, 22(5), 2001, pp. 477-487
The effect of correcting the size-extensivity error in singles and doublesconfiguration interaction excitation energies
Authors: Pitarch-Ruiz, J Sanchez-Marin, J Maynau, D Heully, JL
Citation: J. Pitarch-ruiz et al., The effect of correcting the size-extensivity error in singles and doublesconfiguration interaction excitation energies, J MOL ST-TH, 537, 2001, pp. 79-87
Application of the open-shell size-consistent self-consistent singles and doubles configuration interaction method to multielectronic transitions in photoelectron spectra
Authors: Pitarch-Ruiz, J Sanchez-Marin, J Maynau, D
Citation: J. Pitarch-ruiz et al., Application of the open-shell size-consistent self-consistent singles and doubles configuration interaction method to multielectronic transitions in photoelectron spectra, THEOR CH AC, 104(3-4), 2000, pp. 252-256
Ab initio study on the mechanism of the reactions of the nitrate radical with haloalkenes: 1,2-dichloroethene, 1,1-dichloroethene, trichloroethene, and tetrachloroethene
Authors: Perez-Casany, MP Nebot-Gil, I Sanchez-Marin, J
Citation: Mp. Perez-casany et al., Ab initio study on the mechanism of the reactions of the nitrate radical with haloalkenes: 1,2-dichloroethene, 1,1-dichloroethene, trichloroethene, and tetrachloroethene, J PHYS CH A, 104(48), 2000, pp. 11340-11346
DFT theoretical study on the reaction mechanism of the nitrate radical with alkenes: 2-butene, isobutene, 2-methyl-2-butene, and 2,3-dimethyl-2-butene
Authors: Perez-Casany, MP Nebot-Gil, I Sanchez-Marin, J
Citation: Mp. Perez-casany et al., DFT theoretical study on the reaction mechanism of the nitrate radical with alkenes: 2-butene, isobutene, 2-methyl-2-butene, and 2,3-dimethyl-2-butene, J PHYS CH A, 104(46), 2000, pp. 10721-10730
Ab initio study on the mechanism of tropospheric reactions of the nitrate radical with alkenes: Propene
Authors: Perez-Casany, MP Nebot-Gil, I Sanchez-Marin, J
Citation: Mp. Perez-casany et al., Ab initio study on the mechanism of tropospheric reactions of the nitrate radical with alkenes: Propene, J PHYS CH A, 104(26), 2000, pp. 6277-6286
The open shell single reference size-consistent self-consistent singles and doubles configuration interaction method: Application to ionization potentials
Authors: Pitarch-Ruiz, J Sanchez-Marin, J Maynau, D
Citation: J. Pitarch-ruiz et al., The open shell single reference size-consistent self-consistent singles and doubles configuration interaction method: Application to ionization potentials, J CHEM PHYS, 112(4), 2000, pp. 1655-1669
Ab initio study on the mechanism of tropospheric reactions of the nitrate radical with haloalkenes: Chloroethene
Authors: Perez-Casany, MP Sanchez-Marin, J Nebot-Gil, I
Citation: Mp. Perez-casany et al., Ab initio study on the mechanism of tropospheric reactions of the nitrate radical with haloalkenes: Chloroethene, J AM CHEM S, 122(47), 2000, pp. 11585-11595
Polarization by the effect of a small torsional change in the benzothiazole (A) benzobisthiazole (B) oligomer A-B-13-A
Authors: Torrens, F Sanchez-Marin, J Nebot-Gil, I
Citation: F. Torrens et al., Polarization by the effect of a small torsional change in the benzothiazole (A) benzobisthiazole (B) oligomer A-B-13-A, MOLECULES, 4(1), 1999, pp. 28-51
Interacting induced dipoles polarization model for molecular polarizabilities. Reference molecules, amino acids and model peptides
Authors: Torrens, F Sanchez-Marin, J Nebot-Gil, I
Citation: F. Torrens et al., Interacting induced dipoles polarization model for molecular polarizabilities. Reference molecules, amino acids and model peptides, THEOCHEM, 463(1-2), 1999, pp. 27-39
Universal model for the calculation of all organic solvent-water partitioncoefficients
Authors: Torrens, F Sanchez-Marin, J Nebot-Gil, I
Citation: F. Torrens et al., Universal model for the calculation of all organic solvent-water partitioncoefficients, J CHROMAT A, 827(2), 1998, pp. 345-358
AMYR 2: A new version of a computer program for pair potential calculationof molecular associations
Authors: Torrens, F Rubio, M Sanchez-Marin, J
Citation: F. Torrens et al., AMYR 2: A new version of a computer program for pair potential calculationof molecular associations, COMP PHYS C, 115(1), 1998, pp. 87-89
Risultati: 1-13 |